3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid

C11H14ClNO3 — CID 82478281

IUPAC3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
SMILESCOc1ccc(Cl)cc1CC(N)CC(=O)O
InChIInChI=1S/C11H14ClNO3/c1-16-10-3-2-8(12)4-7(10)5-9(13)6-11(14)15/h2-4,9H,5-6,13H2,1H3,(H,14,15)
InChIKeyAKNPAPJGLBQJKS-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.69
Rot. Bonds5

About 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid

3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid (PubChem CID 82478281) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
PubChem CID82478281
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
SMILESCOc1ccc(Cl)cc1CC(N)CC(=O)O
InChIInChI=1S/C11H14ClNO3/c1-16-10-3-2-8(12)4-7(10)5-9(13)6-11(14)15/h2-4,9H,5-6,13H2,1H3,(H,14,15)
InChIKeyAKNPAPJGLBQJKS-UHFFFAOYSA-N
XLogP1.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
CID 159296460
1-(5-chloro-2-methoxyphenyl)-3-(2-fluorophenyl)propan-2-amine
CID 62605724
1-(5-chloro-2-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63891932
1-(5-chloro-2-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65131585
(2R)-2-(aminomethyl)-3-(5-chloro-2-methoxyphenyl)propanamide
CID 141153245
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropan-2-amine
CID 66143977
3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
CID 145252004
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid?
The IUPAC name of 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid (CID 82478281) is 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid is COc1ccc(Cl)cc1CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid?
The InChIKey is AKNPAPJGLBQJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-16-10-3-2-8(12)4-7(10)5-9(13)6-11(14)15/h2-4,9H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid?
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid has a molecular weight of 243.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 82478281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).